GENERAL INFO

Title: /vacuum/complexes h2omosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 Mo 1 O 1 S 3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1340.83333014 Eh
Zero-point correction 0.053878 Eh
Thermal correction to Energy 0.063706 Eh
Thermal correction to Enthalpy 0.064650 Eh
Thermal correction to Gibbs Free Energy 0.017831 Eh
Sum of electronic and zero-point Energies -1340.779452 Eh
Sum of electronic and thermal Energies -1340.769624 Eh
Sum of electronic and thermal Enthalpies -1340.768680 Eh
Sum of electronic and thermal Free Energies -1340.815499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 -1.6829 4.4236 4.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0949 -55.5403 -45.2578 2.3762 -4.7502 -2.9242

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